1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid

C13H15NO5S — CID 115912899

IUPAC1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)CC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C13H15NO5S/c1-20(18,19)8-11(15)14-10-4-2-9(3-5-10)13(6-7-13)12(16)17/h2-5H,6-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyHAIJGKVNALXOAP-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.79
Rot. Bonds5

About 1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid

1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115912899) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID115912899
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)CC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C13H15NO5S/c1-20(18,19)8-11(15)14-10-4-2-9(3-5-10)13(6-7-13)12(16)17/h2-5H,6-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyHAIJGKVNALXOAP-UHFFFAOYSA-N
XLogP0.79
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929
1-[4-(3-methoxypropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557940
1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912909
4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 60693118
1-[4-[[2-(propylamino)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115913919
1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913942
N-(4-aminophenyl)-2-methylsulfonylacetamide
CID 61025052
1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557931
1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912886
1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912872

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid (CID 115912899) is 1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid is CS(=O)(=O)CC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is HAIJGKVNALXOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-20(18,19)8-11(15)14-10-4-2-9(3-5-10)13(6-7-13)12(16)17/h2-5H,6-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115912899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).